Compound Detail
CHEMBL2326864
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Basic Information
| ChEMBL ID | CHEMBL2326864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMDXCMJWFMSUAI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
2.19
ALogP
4
HBA
4
HBD
103.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 CHEMBL4592 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Amine oxidase [copper-containing] 3 CHEMBL3437 | IC50 | 6.64 | 6.64 | 230.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| D-amino-acid oxidase CHEMBL5756 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.98 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.88 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [copper-containing] 3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of rat VAP1 expressed in CHO cells using [14C]-benzylamine as substra... | 23337801 |
| Amine oxidase [copper-containing] 3 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substr... | 23664164 |
| Amine oxidase [copper-containing] 3 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human VAP1 expressed in CHO cells using [14C]-benzylamine as subst... | 23337801 |
| Amine oxidase [copper-containing] 3 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as subs... | 23664164 |
| Amine oxidase [flavin-containing] B | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of human recombinant MAO-B using benzylamine as substrate after 1 hr ... | 23664164 |
| D-amino-acid oxidase | IC50 | = | 75000.0 | nM | 4.12 | Inhibition of rat liver DAO using putrescine as substrate after 1 hr by fluorome... | 23337801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23337801 | 10.1016/j.bmc.2012.12.025 | Unchecked | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 23337801 | 10.1016/j.bmc.2012.12.025 | Rattus norvegicus | 2 |
| 23337801 | 10.1016/j.bmc.2012.12.025 | Plasma | 2 |
| 23337801 | 10.1016/j.bmc.2012.12.025 | D-amino-acid oxidase | 2 |
| 23337801 | 10.1016/j.bmc.2012.12.025 | Amine oxidase [copper-containing] 3 | 2 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [copper-containing] 3 | 2 |
| 23337801 | 10.1016/j.bmc.2012.12.025 | Amine oxidase [flavin-containing] B | 1 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [flavin-containing] A | 1 |
| 23664164 | 10.1016/j.bmc.2013.04.011 | Amine oxidase [flavin-containing] B | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine